3-Iodobenzylamine (HCID 97012)

Overview

substrate for monoamine oxidase

Names & identifiers

Preferred name: 3-Iodobenzylamine
IUPAC: (3-iodophenyl)methanamine
English name: 3-Iodobenzylamine
Molecular formula: C7H8IN
Molecular weight: 233.05

Names & synonyms

3-Iodobenzylamine696-40-2meta-IodobenzylamineBenzenemethanamine, 3-iodo-3-Iodobenzenemethanamine22ZQU8JR7CNSC-96895DTXSID80219870RefChem:502762DTXCID30142361625-616-2(3-iodophenyl)methanamine

Show more names

AURORA KA-7711RARECHEM AL BW 07053-Iodobenzylamine 96%3-IodobenzylaMine, 97% 1GR

3-Iodobenzyl amine1-(3-iodophenyl)methanamineMFCD00192227m-iodobenzylamine3-Iodo-benzylamineNSC 968953-IODOBENZYLAE3-Iodobenzylamine,97%

Database identifiers

CAS: 696-40-2
PubChem CID: 97012
DTXSID: DTXSID80219870
ChEMBL: CHEMBL39635
UNII: 22ZQU8JR7C
EC Number: 625-616-2
Nikkaji: J215.806J

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 85

Physicochemical properties

Melting point: 248 · 248-249 °C(Solv: N,N-dimethylformamide (68-12-2))
Boiling point: 132 °C/8 · 132 °C/8 mmHg (lit.)
Density: 1.748 g/mL · 1.748 g/mL at 25 °C (lit.)
refractive index: 1.638 · 1.638-1.64
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 8.79 · 8.79±0.10(Predicted)
form: Liquid
color: Clear light yellow
Water Solubility: Difficult to mix in water.
Sensitive: Air & Light Sensitive
BRN: 2689602 · 2689602
InChI: InChI=1S/C7H8IN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
InChIKey: LQLOGZQVKUNBRX-UHFFFAOYSA-N
SMILES: C1(CN)=CC=CC(I)=C1
CAS DataBase Reference: 696 · 696-40-2(CAS DataBase Reference)
FDA UNII: 22 ZQU8JR7C · 22ZQU8JR7C
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 315 · H315-H317-H319-H334-H335-H361
Precautionary statements: 201 · P201-P280-P302+P352-P305+P351+P338-P308+P313
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-42/43-63
Safety Statements: 23 · 23-26-36/37/39
RIDADR: 2735 · 2735
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29214990 · 29214990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Repr · Eye Irrit. 2Repr. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (15.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P203, P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1C (15.2%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: 2735
hs_code: 29214990
risk_code: 36/37/38-42/43-63
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 23-26-36/37/39
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: II
target organs: Respiratory system
Hazard statements: H315-H317-H319-H334-H335-H361
Hazard Classifications: Eye Irrit. 2Repr. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P201-P280-P302+P352-P305+P351+P338-P308+P313